PHA-568487 FUMARATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H20N2O3.C4H4O4
Molecular Weight	404.4138
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C\C(O)=O.O=C(N[C@H]1CN2CCC1CC2)C3=CC4=C(OCCO4)C=C3

InChI

InChIKey=QYQZUGYJVHHHEE-QDSMGTAFSA-N

InChI=1S/C16H20N2O3.C4H4O4/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14;5-3(6)1-2-4(7)8/h1-2,9,11,13H,3-8,10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C16H20N2O3
Molecular Weight	288.3416
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Neuronal acetylcholine receptor subunit alpha-7 14 Target ID: P36544 Gene ID: 1139\|\|\|89832 Gene Symbol: CHRNA7 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/17011782	Agonist 2678		44.0 nM [Ki]

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:16:15 UTC 2023` Edited by `admin` on `Fri Dec 15 16:16:15 UTC 2023`
Record UNII	XFL65583PD
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PHA-568487 FUMARATE

Common Name

English

1,4-BENZODIOXIN-6-CARBOXAMIDE, N-((3R)-1-AZABICYCLO(2.2.2)OCT-3-YL)-2,3-DIHYDRO-, (2E)-2-BUTENEDIOATE (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

XFL65583PD

Created by admin on Fri Dec 15 16:16:15 UTC 2023 , Edited by admin on Fri Dec 15 16:16:15 UTC 2023

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PUBCHEM

56972212

Created by admin on Fri Dec 15 16:16:15 UTC 2023 , Edited by admin on Fri Dec 15 16:16:15 UTC 2023

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CAS

527680-57-5

Created by admin on Fri Dec 15 16:16:15 UTC 2023 , Edited by admin on Fri Dec 15 16:16:15 UTC 2023

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